(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide

C26H31N3O6S — CID 22859998

IUPAC(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
SMILESCOc1ccc(CONC(=O)[C@@H](C(C)C)N(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H31N3O6S/c1-19(2)25(26(30)28-35-18-20-7-9-22(33-3)10-8-20)29(17-21-6-5-15-27-16-21)36(31,32)24-13-11-23(34-4)12-14-24/h5-16,19,25H,17-18H2,1-4H3,(H,28,30)/t25-/m1/s1
InChIKeyZINBLZNUXBGZRW-RUZDIDTESA-N
MW513.62 g/mol
LogP3.56
Rot. Bonds12

About (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide

(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide (PubChem CID 22859998) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
PubChem CID22859998
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
SMILESCOc1ccc(CONC(=O)[C@@H](C(C)C)N(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H31N3O6S/c1-19(2)25(26(30)28-35-18-20-7-9-22(33-3)10-8-20)29(17-21-6-5-15-27-16-21)36(31,32)24-13-11-23(34-4)12-14-24/h5-16,19,25H,17-18H2,1-4H3,(H,28,30)/t25-/m1/s1
InChIKeyZINBLZNUXBGZRW-RUZDIDTESA-N
XLogP3.56
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?
The IUPAC name of (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide (CID 22859998) is (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide is COc1ccc(CONC(=O)[C@@H](C(C)C)N(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?
The InChIKey is ZINBLZNUXBGZRW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-19(2)25(26(30)28-35-18-20-7-9-22(33-3)10-8-20)29(17-21-6-5-15-27-16-21)36(31,32)24-13-11-23(34-4)12-14-24/h5-16,19,25H,17-18H2,1-4H3,(H,28,30)/t25-/m1/s1.
What are the key properties of (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide has a molecular weight of 513.62 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide is sourced from PubChem (CID 22859998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).